penoxsulam_CONF242_gas

Title:	penoxsulam_CONF242_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429763
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H14F5N5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
penoxsulam_CONF242_gas
S	-1.031357	1.317961	-1.150141
F	-4.815804	-0.662137	0.583616
F	-4.071672	0.610556	-0.958643
F	-3.273009	-1.389792	-0.697426
F	1.079123	5.855685	1.185108
F	1.988276	4.177214	0.106408
O	0.212428	2.435323	1.161044
O	-1.630470	0.337712	-2.010619
O	-1.150320	2.736724	-1.396861
O	0.197981	-4.281248	-0.004817
O	4.857432	-1.677454	-0.836585
N	0.603562	1.024600	-1.137753
N	2.611509	-1.657630	-0.712032
N	0.454516	-1.299892	-0.629162
N	2.479506	-0.346407	-0.975988
N	3.739610	-3.633443	-0.375515
C	-1.563936	1.021401	0.547522
C	-2.682787	0.260045	0.912532
C	-0.817948	1.658662	1.544601
C	-2.958064	0.075941	2.261709
C	1.173731	-0.205304	-0.917811
C	-1.106839	1.461608	2.887699
C	-3.698690	-0.302548	-0.066825
C	1.381342	-2.227995	-0.511641
C	-2.166091	0.653158	3.238933
C	1.340529	-3.619149	-0.242032
C	3.763567	-2.372927	-0.631671
C	0.379877	3.706382	1.750895
C	2.549552	-4.253275	-0.197132
C	0.831056	4.637463	0.645623
C	-0.838741	-4.120952	-0.966644
C	6.085505	-2.391429	-0.785029
H	1.202762	1.832697	-1.044027
H	-3.807864	-0.514199	2.566074
H	-0.496426	1.930348	3.648852
H	-2.392205	0.481725	4.282243
H	-0.556340	4.081708	2.174484
H	1.134249	3.675451	2.543977
H	2.589780	-5.316105	0.005820
H	0.094360	4.738547	-0.152137
H	-1.632150	-4.805410	-0.675855
H	-0.492165	-4.388852	-1.968571
H	-1.228708	-3.104480	-0.985534
H	6.859232	-1.655101	-0.980785
H	6.242979	-2.843676	0.194236
H	6.121656	-3.175983	-1.540763

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O8	1.435356
S1	O9	1.444961
S1	C17	1.803787
S1	N12	1.661076
F2	C23	1.341761
F3	C23	1.329742
F4	C23	1.327012
F5	C30	1.355229
F6	C30	1.357107
O7	C28	1.411224
O7	C19	1.346103
O10	C31	1.423235
O10	C26	1.341664
O11	C32	1.421472
O11	C27	1.312331
N12	C21	1.373365
N12	H33	1.010369
N13	C24	1.370687
N13	C27	1.358435
N13	N15	1.344025
N14	C21	1.341160
N14	C24	1.316888
N15	C21	1.314665
N16	C29	1.353606
N16	C27	1.286503
C17	C19	1.398845
C17	C18	1.401686
C18	C23	1.519115
C18	C20	1.389227
C19	C22	1.387876
C20	H34	1.078454
C20	C25	1.383968
C22	H35	1.082439
C22	C25	1.378032
C24	C26	1.417626
C25	H36	1.081209
C26	C29	1.365968
C28	C30	1.513968
C28	H38	1.094994
C28	H37	1.093983
C29	H39	1.082781
C30	H40	1.090578
C31	H43	1.088874
C31	H42	1.093500
C31	H41	1.087446
C32	H44	1.085888
C32	H46	1.089938
C32	H45	1.090085

Total SCF energy

	Value	Units
Total Energy	-2165.59074479	Eh
Nuclear Repulsion	3851.47031316	Eh
Electronic Energy	-6017.06105795	Eh
One Electron Energy	-10643.94992333	Eh
Two Electron Energy	4626.88886537	Eh
Potential Energy	-4323.87991492	Eh
Kinetic Energy	2158.28917013	Eh
Virial Ratio	2.00338304
Dispersion correction	-0.026059549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.23003	-20.27477	0.95526
y	-17.14459	16.58801	-0.55658
z	7.57903	-5.45986	2.11917
μ [Debye]			6.07548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.59074479	Eh
Final Single Point Energy	-2165.61680434
Nuclear Repulsion	3851.47031316	Eh
Dispersion correction	-0.026059549	Eh

Report data

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